Soularubinone

Details

• Internal ID: af7124bc-d34d-46bf-8140-c60cac2a4d7c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: [(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-3-methylbutanoate
• InChI: InChI=1S/C25H34O10/c1-10-6-13(26)19(29)23(5)12(10)7-14-24-9-33-25(32,21(23)24)18(28)11(2)16(24)17(20(30)34-14)35-15(27)8-22(3,4)31/h6,11-12,14,16-19,21,28-29,31-32H,7-9H2,1-5H3/t11-,12+,14-,16-,17-,18-,19-,21-,23-,24+,25+/m1/s1
• InChI Key: BASHMUPTLJHSQJ-ZGXGNEARSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₁₀
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.21519728 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: -0.50

Synonyms

• NSC 318802
• C08784
• CHEBI:9208
• Q27108310
• Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-(3-hydroxy-3-methyl-1-oxobutoxy)-, (1beta,11beta,12alpha,15beta)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.42%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.36%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.64%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.10%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.54%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	88.86%	97.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.66%	91.07%
CHEMBL2581	P07339	Cathepsin D	88.65%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.52%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.43%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.73%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.19%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.87%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.73%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.52%	97.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.19%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.29%	96.47%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.15%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.14%	94.33%
CHEMBL5028	O14672	ADAM10	80.11%	97.50%

Plants that contains it

• Soulamea tomentosa

Cross-Links

• PubChem: 441809
• LOTUS: LTS0075921
• wikiData: Q27108310